CID 164749282

C33H35IrN3O-2 — CID 164749282

IUPAC—
SMILESCC(=O)/C=C(/C)[N-]C1CCCCC1.Cc1cc2c3c(nccc3c1)-c1[c-]c3ccncc3cc1C2(C)C.[Ir]
InChIInChI=1S/C22H17N2.C11H19NO.Ir/c1-13-8-15-5-7-24-21-17-10-14-4-6-23-12-16(14)11-18(17)22(2,3)19(9-13)20(15)21;1-9(8-10(2)13)12-11-6-4-3-5-7-11;/h4-9,11-12H,1-3H3;8,11H,3-7H2,1-2H3,(H,12,13);/q-1;;/p-1
InChIKeyFDMSYJVQOOVGGT-UHFFFAOYSA-M
MW681.88 g/mol
LogP8.38
Rot. Bonds3

About CID 164749282

CID 164749282 (PubChem CID 164749282) has the molecular formula C33H35IrN3O-2 and a molecular weight of 681.88 g/mol.

Molecular Properties

Compound NameCID 164749282
PubChem CID164749282
Molecular FormulaC33H35IrN3O-2
Molecular Weight681.88 g/mol
Exact Mass682.24
IUPAC Name—
SMILESCC(=O)/C=C(/C)[N-]C1CCCCC1.Cc1cc2c3c(nccc3c1)-c1[c-]c3ccncc3cc1C2(C)C.[Ir]
InChIInChI=1S/C22H17N2.C11H19NO.Ir/c1-13-8-15-5-7-24-21-17-10-14-4-6-23-12-16(14)11-18(17)22(2,3)19(9-13)20(15)21;1-9(8-10(2)13)12-11-6-4-3-5-7-11;/h4-9,11-12H,1-3H3;8,11H,3-7H2,1-2H3,(H,12,13);/q-1;;/p-1
InChIKeyFDMSYJVQOOVGGT-UHFFFAOYSA-M
XLogP8.38
TPSA56.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
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Frequently Asked Questions

What is the IUPAC name of CID 164749282?
The IUPAC name of CID 164749282 (CID 164749282) is not available.
What is the SMILES notation for CID 164749282?
The canonical SMILES for CID 164749282 is CC(=O)/C=C(/C)[N-]C1CCCCC1.Cc1cc2c3c(nccc3c1)-c1[c-]c3ccncc3cc1C2(C)C.[Ir].
What is the InChIKey of CID 164749282?
The InChIKey is FDMSYJVQOOVGGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N2.C11H19NO.Ir/c1-13-8-15-5-7-24-21-17-10-14-4-6-23-12-16(14)11-18(17)22(2,3)19(9-13)20(15)21;1-9(8-10(2)13)12-11-6-4-3-5-7-11;/h4-9,11-12H,1-3H3;8,11H,3-7H2,1-2H3,(H,12,13);/q-1;;/p-1.
What are the key properties of CID 164749282?
CID 164749282 has a molecular weight of 681.88 g/mol, XLogP of 8.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749282 is sourced from PubChem (CID 164749282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).